8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C101H82Cl3F3N26O4 — CID 158454812

IUPAC8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H21ClFN7O.C27H22FN7O.C24H22ClN7O.C23H17ClFN5O/c1-16(32-22-13-24(28)33-35-10-9-30-26(22)35)23-11-17-5-3-8-21(18-14-31-34(2)15-18)25(17)27(37)36(23)20-7-4-6-19(29)12-20;1-17(32-23-9-10-30-34-12-11-29-26(23)34)24-13-18-5-3-8-22(19-15-31-33(2)16-19)25(18)27(36)35(24)21-7-4-6-20(28)14-21;1-14(28-19-11-21(25)29-31-9-8-26-23(19)31)20-10-15-4-3-5-18(16-12-27-30(2)13-16)22(15)24(33)32(20)17-6-7-17;1-14(28-19-8-9-27-29-11-10-26-22(19)29)20-12-15-4-2-7-18(24)21(15)23(31)30(20)17-6-3-5-16(25)13-17/h3-16,32H,1-2H3;3-17,32H,1-2H3;3-5,8-14,17,28H,6-7H2,1-2H3;2-14,28H,1H3/t16-;17-;2*14-/m0000/s1
InChIKeyHELBBGBEASZQMZ-MYCJYWLFSA-N
MW1887.30 g/mol
LogP19.75
Rot. Bonds19

About 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 158454812) has the molecular formula C101H82Cl3F3N26O4 and a molecular weight of 1887.30 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID158454812
Molecular FormulaC101H82Cl3F3N26O4
Molecular Weight1887.30 g/mol
Exact Mass1884.60
IUPAC Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H21ClFN7O.C27H22FN7O.C24H22ClN7O.C23H17ClFN5O/c1-16(32-22-13-24(28)33-35-10-9-30-26(22)35)23-11-17-5-3-8-21(18-14-31-34(2)15-18)25(17)27(37)36(23)20-7-4-6-19(29)12-20;1-17(32-23-9-10-30-34-12-11-29-26(23)34)24-13-18-5-3-8-22(19-15-31-33(2)16-19)25(18)27(36)35(24)21-7-4-6-20(28)14-21;1-14(28-19-11-21(25)29-31-9-8-26-23(19)31)20-10-15-4-3-5-18(16-12-27-30(2)13-16)22(15)24(33)32(20)17-6-7-17;1-14(28-19-8-9-27-29-11-10-26-22(19)29)20-12-15-4-2-7-18(24)21(15)23(31)30(20)17-6-3-5-16(25)13-17/h3-16,32H,1-2H3;3-17,32H,1-2H3;3-5,8-14,17,28H,6-7H2,1-2H3;2-14,28H,1H3/t16-;17-;2*14-/m0000/s1
InChIKeyHELBBGBEASZQMZ-MYCJYWLFSA-N
XLogP19.75
TPSA310.34 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001887.30
LogP ≤ 519.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 89393743
(4-chloro-2-fluorophenyl)-[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409431
3-[1-[(6-Chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 123249403
N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium
CID 123634280
N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium
CID 123894430
N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium
CID 123897898
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide;N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide;N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
CID 157094518
3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 157098388
[4-[1-[1-(2,4-Dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine;[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid;tetrahydrochloride
CID 157156745
(5-chloro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5,6-difluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazol-5-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-methyl-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2H-pyrazolo[3,4-b]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-c]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157188127
N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-[(1-methylpiperidin-4-yl)methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157192480
(3S,4R)-1-[2-[(2S)-1-(3,6-dichloropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2,4-difluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3,4-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4,5-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(1H-indole-7-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 157212630

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 158454812) is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is HELBBGBEASZQMZ-MYCJYWLFSA-N. The full InChI is InChI=1S/C27H21ClFN7O.C27H22FN7O.C24H22ClN7O.C23H17ClFN5O/c1-16(32-22-13-24(28)33-35-10-9-30-26(22)35)23-11-17-5-3-8-21(18-14-31-34(2)15-18)25(17)27(37)36(23)20-7-4-6-19(29)12-20;1-17(32-23-9-10-30-34-12-11-29-26(23)34)24-13-18-5-3-8-22(19-15-31-33(2)16-19)25(18)27(36)35(24)21-7-4-6-20(28)14-21;1-14(28-19-11-21(25)29-31-9-8-26-23(19)31)20-10-15-4-3-5-18(16-12-27-30(2)13-16)22(15)24(33)32(20)17-6-7-17;1-14(28-19-8-9-27-29-11-10-26-22(19)29)20-12-15-4-2-7-18(24)21(15)23(31)30(20)17-6-3-5-16(25)13-17/h3-16,32H,1-2H3;3-17,32H,1-2H3;3-5,8-14,17,28H,6-7H2,1-2H3;2-14,28H,1H3/t16-;17-;2*14-/m0000/s1.
What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 1887.30 g/mol, XLogP of 19.75, 19 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 158454812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).